seqtree 0.6.0 — the corrected MJ A-N contact energy
Fixed
-
structuralscored A–N contacts as if they did not interact, because the source table is
corrupted there. The Miyazawa–Jernigan A–N contact energy was transcribed as0.00— the
generator's comment excused it as a pair the source left unlisted. It is not unlisted. In
MJ_Keskin_potentials.csvthe lower triangle runsA-A,R-A,R-R,[N-A],N-R, …, and
theN-Aslot readsV,1(mirrored1,V), where1is a mangled residue symbol. The true
value is 0.15. It is not a stray duplicate ofV-Neither — the V row separately lists
N = 0.12.Substituting
0.00for0.15understated A's interaction strength and overstated N's
(q(A)−0.04100 → −0.03350,q(N)+0.04350 → +0.05100). Sincestructuralis rank-1 by
construction — every cell is a function of the 20 per-residue strengths — this moved the
strong→weak ordering that the matrix exists to encode, swapping N and P:
FWCLYMIVHGATNPRSQDEK→FWCLYMIVHGATPNRSQDEK.Four cells of the 24×24 grid change:
A-W/W-A6 → 5, andB-C/C-B4 → 3 (Bis
mean(N, D), so N's shift carries into it). Scores fromstructural()change for sequences
containing A, W, or B; all other matrices are untouched. N and P were near-tied, which is why
a real correction to the ordering moves so few cells. -
The same comment claimed the source is "near- but not perfectly symmetric". It is perfectly
symmetric — 0 asymmetric directed pairs across all 400. The symmetrisation in
structural_grid()is a no-op guard, not a repair, and is now documented as such.